5-chloro-4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2-methoxyphenol

• ChemBase ID: 842704
• Molecular Formular: C25H34ClN3O2
• Molecular Mass: 444.00936
• Monoisotopic Mass: 443.23395502
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1cc(CN(Cc2cccnc2)CC2CCN(CC2)C2CCCC2)c(cc1O)Cl
• InChI: InChI=1S/C25H34ClN3O2/c1-31-25-13-21(23(26)14-24(25)30)18-28(17-20-5-4-10-27-15-20)16-19-8-11-29(12-9-19)22-6-2-3-7-22/h4-5,10,13-15,19,22,30H,2-3,6-9,11-12,16-18H2,1H3
• InChIKey: BCLCSDBUZXICKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2-methoxyphenol
• IUPAC Traditional name: 5-chloro-4-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)-2-methoxyphenol
• Synonyms: 5-chloro-4-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.136301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89071417
• LogD (pH = 7.4): 1.5465493
• Log P: 3.281567
• Molar Refractivity: 126.9876 cm^3
• Polarizability: 49.540253 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.25
• LOG S: -3.13
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 7